3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 627851
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H23N3O4/c1-12(24)22-9-13-3-4-14(11-22)23(10-13)20(26)17-8-21-18-6-5-15(27-2)7-16(18)19(17)25/h5-8,13-14H,3-4,9-11H2,1-2H3,(H,21,25)/t13-,14+/m0/s1
• InChIKey: YFBRGOSLLQAAIT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one
• 别名: 3-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-6-methoxy-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.758469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6617041
• LogD (pH = 7.4): 0.5155755
• Log P: 0.66401136
• 摩尔折射率: 101.3145 cm^3
• 极化性: 38.000584 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 2